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PUBCHEM-ZINC00213417

 MMsINC code: MMs02640325
Type: Neutral
Formula: C16H12BrNO
SMILES:   Brc1cc\2c(NC(=O)/C/2=C/c2ccccc2C)cc1
InChI:   InChI=1/C16H12BrNO/c1-10-4-2-3-5-11(10)8-14-13-9-12(17)6-7-15(13)18-16(14)19/h2-9H,1H3,(H,18,19)/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.182 g/mol  logS: -5.55699  SlogP: 4.25022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103546  Sterimol/B1: 2.36549  Sterimol/B2: 3.68731  Sterimol/B3: 4.39105
  Sterimol/B4: 7.6457  Sterimol/L: 12.1769 
 
 Surface and Volume Properties
  Accessible surface: 475.281  Positive charged surface: 229.196  Negative charged surface: 246.084  Volume: 263.125
  Hydrophobic surface: 394.672  Hydrophilic surface: 80.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.